Gaussian 09 GINC-KIMIK2070 CBGUSER 000216347 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 252.18339999999984 0 1 AuxInfo=1/0/N:17,12,20,13,15,18,7,10,8,14,11,16,9,6,19,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:42OO1NNCCCCC3CC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s5;s3s7;s8s9;s5;s3;s9;s11;s1s14;s13;s15s16;s1s2s4;s4;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7089.inp" -scrdir="/scratch/" chk=000216347.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 20 20 20 16 19 19 6 10 13 19 20 39 6 7 9 12 8 21 10 22 23 11 24 25 11 14 26 27 15 28 29 30 17 31 32 16 33 18 34 18 35 36 37 38 40 41 42 1.4036 1.4 1.2089 1.4981 1.5 1.5006 1.3905 1.4786 1.0186 1.5876 1.547 1.5172 1.5253 1.5557 1.11 1.5416 1.1023 1.1028 1.4988 1.1026 1.1095 1.4155 1.3886 1.1118 1.1044 1.3914 1.0975 1.0969 1.0951 1.5293 1.1111 1.113 1.4014 1.0915 1.4013 1.0879 1.4007 1.0989 1.0956 1.0944 1.0867 1.1042 1.1028 1.1084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 6 6 10 19 19 20 6 6 6 7 7 9 3 3 3 5 5 8 5 5 5 10 10 22 6 6 6 11 11 24 5 5 11 3 3 3 7 7 26 8 8 9 5 5 5 28 28 29 3 3 3 17 17 31 9 9 16 11 11 18 1 1 14 13 13 13 35 35 36 15 15 16 1 1 2 4 4 4 40 40 41 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 10 13 13 20 39 39 7 9 12 9 12 12 5 8 21 8 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 14 14 7 26 27 26 27 27 9 15 15 28 29 30 29 30 30 17 31 32 31 32 32 16 33 33 18 34 34 14 18 18 35 36 37 36 37 37 16 38 38 2 4 4 40 41 42 41 42 42 122.4526 105.9286 112.0538 112.8412 118.6813 119.2691 116.9932 105.0698 104.094 112.0203 111.4438 112.4475 111.3023 108.2418 109.3543 111.6068 106.9134 111.1559 109.4402 105.6084 111.1873 111.6176 111.0448 111.5046 105.9846 105.5737 111.1009 110.7694 112.1605 111.265 106.0688 111.4584 127.4193 121.1215 108.1468 106.5944 112.0817 110.592 112.2367 107.0536 111.7261 127.4747 120.7976 111.2104 111.469 111.7678 106.8687 107.5121 107.7755 109.8165 112.8662 107.845 110.1804 109.0891 106.9168 116.7504 121.6797 121.5663 119.2338 120.8422 119.9239 124.8022 111.6798 123.5003 110.8264 112.0342 111.0591 106.9151 107.9132 107.8952 118.5961 121.282 120.1218 125.5276 106.0859 128.3329 108.9727 112.3366 110.6043 109.1032 107.7364 107.9715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 19 19 16 16 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 20 20 39 39 19 19 19 39 39 39 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 7 7 12 12 6 6 6 7 7 7 9 9 9 3 3 3 5 5 5 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 5 5 14 14 5 5 11 11 8 8 9 9 3 3 3 31 31 31 32 32 32 9 9 33 33 11 11 34 34 1 1 14 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 19 19 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 14 18 2 4 5 8 21 5 8 21 7 26 27 7 26 27 17 31 32 17 31 32 1 2 1 2 40 41 42 40 41 42 3 8 21 3 8 21 3 8 21 10 22 23 10 22 23 10 22 23 11 14 11 14 11 14 28 29 30 28 29 30 28 29 30 11 24 25 11 24 25 11 24 25 3 26 27 3 26 27 3 26 27 9 15 9 15 9 15 8 15 8 15 16 33 16 33 18 34 18 34 35 36 37 35 36 37 35 36 37 1 18 1 18 16 38 16 38 15 38 15 38 10.7551 -170.7332 8.5818 -168.9377 -19.769 96.363 -142.4027 103.678 -140.19 -18.9557 27.3508 -91.5882 151.5956 -95.599 145.462 28.6458 167.3178 -69.3198 48.554 -73.2141 50.1483 168.0221 -163.4592 19.1144 -9.3421 173.2315 -145.1462 93.8296 -26.8904 60.1539 -60.8703 178.4096 5.0476 -112.6589 127.9555 122.3032 4.5967 -114.7889 -117.3268 124.9667 5.5811 11.2241 -109.3175 132.5641 -100.9052 138.5532 20.4347 133.3216 12.78 -105.3384 -2.8411 177.4808 109.9031 -69.7751 -123.6929 56.6289 178.0672 -62.7826 57.9001 59.9981 179.1482 -60.169 -65.8518 53.2983 173.9811 -121.6927 116.4859 -1.1371 -4.7186 -126.5399 115.837 115.769 -6.0523 -123.6754 -24.0568 92.3152 -148.2087 96.5779 -147.0501 -27.574 -145.47 -29.098 90.378 3.1215 -177.3401 124.2565 -56.2051 -117.1094 62.429 -0.1296 -179.7031 179.5719 -0.0016 179.739 0.4235 0.0889 -179.2267 -179.5191 0.3322 -0.0183 179.833 -50.3523 68.9735 -170.2927 -175.2768 -55.951 64.7828 67.6424 -173.0318 -52.298 178.1761 -0.1652 -2.5075 179.1511 -0.0515 -179.9737 -179.9041 0.1737 -178.3859 1.5373 0.1486 -179.9283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11684 LenP2D= 37333. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.44D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00307 0.00348 0.00429 0.00495 0.00514 0.00634 0.00837 0.00960 0.01323 0.01577 0.01759 0.01842 0.01905 0.02068 0.02080 0.02111 0.02153 0.02185 0.02324 0.02736 0.03190 0.03794 0.04397 0.04509 0.04790 0.05099 0.05313 0.05408 0.05480 0.05537 0.05548 0.05590 0.05636 0.05853 0.06079 0.06434 0.06746 0.06847 0.07005 0.07144 0.07606 0.08037 0.08336 0.08368 0.08916 0.09181 0.09750 0.10457 0.12824 0.14836 0.15480 0.15912 0.15924 0.15994 0.15998 0.16000 0.16003 0.16004 0.16018 0.16032 0.16065 0.16156 0.16215 0.16483 0.18395 0.21616 0.22017 0.22443 0.22984 0.23769 0.23887 0.24260 0.24935 0.25107 0.25443 0.25856 0.26702 0.27441 0.29232 0.29651 0.29827 0.30524 0.31314 0.32128 0.32283 0.32359 0.32579 0.32630 0.32668 0.32744 0.33069 0.33242 0.33354 0.33378 0.33410 0.33454 0.33625 0.33855 0.33963 0.34081 0.34200 0.34303 0.34387 0.34540 0.34811 0.35081 0.35184 0.38157 0.40156 0.42813 0.44356 0.44745 0.45385 0.45489 0.46376 0.47239 0.49005 0.64571 0.89931 RFO step: Lambda=-3.82581248D-08. 1 2 3 0.00199020 0.00000479 0.00000000 0.00000173 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.70020 2.68416 2.37273 2.83337 2.82838 2.81545 2.60046 2.76703 1.92755 3.02576 2.95430 2.89001 2.92402 2.96065 2.08846 2.93351 2.09241 2.08649 2.86735 2.09324 2.08868 2.67303 2.66892 2.09167 2.08426 2.66931 2.08995 2.08940 2.09093 2.91059 2.11659 2.09048 2.67189 2.06241 2.66644 2.07106 2.67505 2.08617 2.08848 2.09055 2.06776 2.08957 2.08954 2.08133 2.16882 1.83411 1.99963 1.98675 2.12989 2.04679 2.10650 1.80654 1.80880 1.97367 1.95407 1.96239 1.94847 1.87976 1.96253 1.89654 1.86589 1.93406 1.92482 1.80139 1.91988 1.95931 1.92310 1.97350 1.88601 1.84136 1.94257 1.90313 1.94251 1.96844 1.86688 1.95784 2.20319 2.12215 1.83828 1.90642 1.93504 1.92115 1.98284 1.87948 1.94407 2.24800 2.09112 1.93964 1.94058 1.93117 1.87720 1.88275 1.89028 1.95557 1.96948 1.87127 1.90766 1.89519 1.86054 2.05363 2.12930 2.10022 2.08711 2.10790 2.08818 2.18829 1.97193 2.12284 1.91994 1.94982 1.92993 1.88248 1.90092 1.87922 2.08952 2.12099 2.07267 2.20999 1.86871 2.20448 1.94240 1.94242 1.88378 1.90106 1.89671 1.89637 0.11214 -3.04635 -0.00321 3.13868 -0.37871 1.67251 -2.47485 1.81500 -2.41696 -0.28114 0.65505 -1.40788 2.80689 -1.54665 2.67360 0.60518 2.83551 -1.28547 0.75779 -1.33606 0.82614 2.86941 3.13929 -0.00201 -0.00371 3.13818 -2.07892 2.08024 0.00086 1.06412 -1.05990 -3.13928 -0.03449 -2.14733 2.03777 2.00759 -0.10525 -2.20333 -2.16277 2.00757 -0.09051 0.41557 -1.63621 2.54624 -1.52167 2.70974 0.60900 2.55138 0.49960 -1.60114 0.06967 -3.07508 2.00549 -1.13927 -2.06004 1.07839 3.12491 -1.06774 1.03363 1.08660 -3.10605 -1.00468 -1.12655 0.96399 3.06536 -1.95505 2.21900 0.16359 0.10438 -2.00476 2.22302 2.20836 0.09923 -1.95618 -0.67057 1.38244 -2.79161 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0.00064 0.00062 0.00064 0.00061 -0.00033 -0.00038 -0.00028 -0.00034 -0.00039 -0.00029 -0.00039 -0.00044 -0.00034 -0.00017 -0.00025 -0.00019 -0.00027 -0.00014 -0.00022 -0.00029 -0.00030 -0.00029 -0.00019 -0.00021 -0.00019 -0.00031 -0.00032 -0.00031 -0.00090 -0.00125 -0.00112 -0.00090 -0.00126 -0.00112 -0.00094 -0.00129 -0.00116 0.00001 0.00002 0.00009 0.00003 0.00005 0.00011 -0.00003 -0.00001 0.00005 0.00084 0.00056 0.00111 0.00084 0.00107 0.00079 -0.00043 -0.00018 -0.00035 -0.00011 0.00033 0.00010 0.00024 0.00001 0.00025 0.00035 -0.00005 0.00006 -0.00051 -0.00060 -0.00060 -0.00053 -0.00062 -0.00062 -0.00049 -0.00057 -0.00057 0.00054 -0.00024 0.00077 -0.00001 0.00005 0.00009 -0.00005 -0.00001 -0.00060 -0.00064 0.00009 0.00005 2.70019 2.68413 2.37270 2.83329 2.82846 2.81546 2.60047 2.76701 1.92755 3.02591 2.95430 2.89001 2.92396 2.96067 2.08845 2.93343 2.09243 2.08650 2.86732 2.09323 2.08871 2.67303 2.66895 2.09169 2.08425 2.66933 2.08997 2.08941 2.09095 2.91059 2.11659 2.09047 2.67191 2.06242 2.66645 2.07107 2.67506 2.08617 2.08850 2.09056 2.06776 2.08957 2.08954 2.08133 2.16888 1.83400 1.99972 1.98679 2.12991 2.04681 2.10647 1.80649 1.80879 1.97366 1.95418 1.96237 1.94846 1.87977 1.96250 1.89656 1.86589 1.93401 1.92487 1.80146 1.91986 1.95931 1.92312 1.97351 1.88595 1.84141 1.94267 1.90298 1.94273 1.96830 1.86679 1.95786 2.20319 2.12213 1.83827 1.90641 1.93498 1.92121 1.98287 1.87948 1.94410 2.24797 2.09112 1.93967 1.94061 1.93120 1.87716 1.88273 1.89026 1.95555 1.96953 1.87129 1.90762 1.89521 1.86050 2.05364 2.12930 2.10021 2.08712 2.10788 2.08818 2.18833 1.97191 2.12283 1.91999 1.94973 1.92997 1.88244 1.90094 1.87925 2.08952 2.12100 2.07267 2.21003 1.86870 2.20446 1.94244 1.94238 1.88381 1.90105 1.89666 1.89640 0.10710 -3.05067 -0.00080 3.14076 -0.37923 1.67199 -2.47532 1.81451 -2.41746 -0.28158 0.65536 -1.40764 2.80718 -1.54640 2.67379 0.60541 2.83518 -1.28583 0.75743 -1.33644 0.82574 2.86900 3.13993 -0.00170 -0.00257 3.13899 -2.07876 2.08043 0.00102 1.06378 -1.06023 -3.13964 -0.03394 -2.14677 2.03831 2.00823 -0.10459 -2.20270 -2.16215 2.00821 -0.08990 0.41524 -1.63659 2.54596 -1.52201 2.70935 0.60871 2.55098 0.49915 -1.60148 0.06951 -3.07533 2.00530 -1.13954 -2.06018 1.07817 3.12462 -1.06805 1.03334 1.08640 -3.10626 -1.00487 -1.12686 0.96366 3.06505 -1.95595 2.21774 0.16247 0.10347 -2.00601 2.22190 2.20742 0.09794 -1.95733 -0.67056 1.38246 -2.79153 1.37898 -2.85119 -0.74199 -2.79171 -0.73869 1.37051 -0.06378 3.07660 2.04567 -1.09714 -2.13924 1.00114 -0.00504 3.13764 3.13962 -0.00088 -3.13744 0.01292 0.00063 -3.13220 -3.14086 -0.00056 -0.00057 3.13973 -0.99225 1.09778 -3.09270 3.09451 -1.09864 0.99407 1.07134 -3.12181 -1.02910 3.12517 0.00108 -0.02503 3.13406 0.00222 -3.14066 -3.13809 0.00221 -3.12861 0.01424 -0.00251 3.14033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000006 0.008337 0.001990 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.152514e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 17 17 17 18 20 20 20 16 19 19 6 10 13 19 20 39 6 7 9 12 8 21 10 22 23 11 24 25 11 14 26 27 15 28 29 30 17 31 32 16 33 18 34 18 35 36 37 38 40 41 42 1.4289 1.4204 1.2556 1.4994 1.4967 1.4899 1.3761 1.4642 1.02 1.6012 1.5633 1.5293 1.5473 1.5667 1.1052 1.5523 1.1073 1.1041 1.5173 1.1077 1.1053 1.4145 1.4123 1.1069 1.1029 1.4125 1.106 1.1057 1.1065 1.5402 1.12 1.1062 1.4139 1.0914 1.411 1.096 1.4156 1.104 1.1052 1.1063 1.0942 1.1058 1.1057 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 16 6 6 10 19 19 20 6 6 6 7 7 9 3 3 3 5 5 8 5 5 5 10 10 22 6 6 6 11 11 24 5 5 11 3 3 3 7 7 26 8 8 9 5 5 5 28 28 29 3 3 3 17 17 31 9 9 16 11 11 18 1 1 14 13 13 13 35 35 36 15 15 16 1 1 2 4 4 4 40 40 41 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 19 10 13 13 20 39 39 7 9 12 9 12 12 5 8 21 8 21 21 10 22 23 22 23 23 11 24 25 24 25 25 11 14 14 7 26 27 26 27 27 9 15 15 28 29 30 29 30 30 17 31 32 31 32 32 16 33 33 18 34 34 14 18 18 35 36 37 36 37 37 16 38 38 2 4 4 40 41 42 41 42 42 124.2641 105.0866 114.5704 113.8327 122.034 117.2725 120.6935 103.5071 103.6364 113.083 111.9602 112.4368 111.6391 107.7023 112.4446 108.664 106.9077 110.8135 110.2842 103.212 110.0011 112.2604 110.1858 113.0735 108.0605 105.5021 111.3009 109.0414 111.2977 112.7831 106.9641 112.176 126.2336 121.5902 105.3257 109.2299 110.8697 110.0737 113.6084 107.6862 111.3867 128.8007 119.8126 111.1331 111.1872 110.648 107.5558 107.8737 108.305 112.0458 112.843 107.2159 109.3006 108.5867 106.6009 117.6642 122.0001 120.3337 119.5823 120.7738 119.6438 125.3798 112.9835 121.6296 110.0044 111.7166 110.577 107.8583 108.9149 107.6714 119.721 121.5237 118.7553 126.6233 107.0693 126.3074 111.2914 111.2927 107.9326 108.9227 108.6734 108.6542 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 19 19 16 16 10 10 10 13 13 13 6 6 6 13 13 13 6 6 6 10 10 10 20 20 39 39 19 19 19 39 39 39 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 7 7 12 12 6 6 6 7 7 7 9 9 9 3 3 3 5 5 5 21 21 21 5 5 5 22 22 22 23 23 23 6 6 24 24 25 25 5 5 14 14 5 5 11 11 8 8 9 9 3 3 3 31 31 31 32 32 32 9 9 33 33 11 11 34 34 1 1 14 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 19 19 6 6 6 6 6 6 10 10 10 10 10 10 13 13 13 13 13 13 19 19 19 19 20 20 20 20 20 20 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 14 18 2 4 5 8 21 5 8 21 7 26 27 7 26 27 17 31 32 17 31 32 1 2 1 2 40 41 42 40 41 42 3 8 21 3 8 21 3 8 21 10 22 23 10 22 23 10 22 23 11 14 11 14 11 14 28 29 30 28 29 30 28 29 30 11 24 25 11 24 25 11 24 25 3 26 27 3 26 27 3 26 27 9 15 9 15 9 15 8 15 8 15 16 33 16 33 18 34 18 34 35 36 37 35 36 37 35 36 37 1 18 1 18 16 38 16 38 15 38 15 6.4254 -174.543 -0.1839 179.833 -21.6988 95.8276 -141.7984 103.9918 -138.4818 -16.1079 37.5318 -80.6656 160.8227 -88.6165 153.1861 34.6744 162.4628 -73.6521 43.4182 -76.5506 47.3345 164.4048 179.8681 -0.115 -0.2123 179.8045 -119.1136 119.1891 0.0491 60.9696 -60.7278 -179.8678 -1.9759 -123.0332 116.7558 115.0267 -6.0306 -126.2416 -123.9176 115.0251 -5.1859 23.8101 -93.7482 145.8887 -87.1852 155.2565 34.8934 146.1831 28.6248 -91.7383 3.992 -176.1891 114.9058 -65.2753 -118.0316 61.7873 179.0439 -61.1772 59.2228 62.2573 -177.9638 -57.5638 -64.5465 55.2323 175.6323 -112.0164 127.1392 9.3731 5.9803 -114.8641 127.3697 126.5297 5.6853 -112.0808 -38.4208 79.2078 -159.9476 79.0077 -163.3638 -42.5191 -159.9518 -42.3233 78.5214 -3.702 176.2442 117.1445 -62.9093 -122.6304 57.3158 -0.2643 179.7841 179.9072 -0.0444 -179.7811 0.7343 0.022 -179.4626 -179.972 -0.0524 -0.0298 179.8898 -56.8223 62.9322 -177.1643 177.333 -62.9124 56.9911 61.4114 -178.834 -58.9306 179.0281 0.0751 -1.4784 179.5687 0.1242 -179.9522 -179.7963 0.1272 -179.222 0.8523 -0.1493 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,12,20,13,15,18,7,10,8,14,11,16,9,6,19,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:42OO1NNCCCCC3CC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s5;s3s7;s8s9;s5;s3;s9;s11;s1s14;s13;s15s16;s1s2s4;s4;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321293 0.000000 7.116926 7.228519 0.000000 2.229794 2.340949 9.035525 0.000000 5.078826 5.009025 2.500803 6.827504 0.000000 6.131582 6.444515 1.498127 8.084044 1.587631 0.000000 5.640039 5.136525 2.463169 7.215951 1.546983 2.488142 0.000000 5.639690 6.492756 2.491829 7.779553 2.525415 1.555661 3.482111 0.000000 3.703710 4.133571 3.509004 5.643841 1.517156 2.448556 2.531996 2.412641 0.000000 6.638720 6.432414 1.500026 8.397096 2.460320 2.393307 1.541640 3.253689 3.365188 0.000000 4.147153 5.172307 3.500224 6.308220 2.424181 2.432813 3.444290 1.498831 1.415500 3.721110 0.000000 5.517691 5.159813 3.574911 6.974646 1.525289 2.581271 2.553747 3.667429 2.511900 3.679263 3.540547 0.000000 8.385928 8.297812 1.500632 10.210804 3.427246 2.486871 3.319848 3.723791 4.712484 2.499909 4.829880 3.999598 0.000000 2.485775 2.791576 4.795377 4.280538 2.605852 3.811797 3.279659 3.726637 1.388647 4.378168 2.442104 3.163747 5.967548 0.000000 3.623690 5.214029 4.786774 5.849759 3.740998 3.795388 4.662515 2.592281 2.440546 4.926652 1.391353 4.748267 6.158140 2.845619 0.000000 1.403559 2.867210 5.772558 3.568884 3.832084 4.763571 4.522296 4.239276 2.375721 5.416028 2.751310 4.455225 7.062184 1.401384 2.409315 0.000000 9.527372 9.398503 2.479229 11.359886 4.743492 3.815803 4.289028 4.804792 5.941870 3.098259 5.962266 5.443660 1.529281 7.169607 7.208502 8.212992 0.000000 2.320484 4.218020 5.804493 4.523093 4.304955 4.794671 5.116138 3.839951 2.800478 5.675650 2.409141 5.132107 7.176911 2.468375 1.401320 1.400747 8.263099 0.000000 1.399968 1.208934 7.676212 1.390452 5.484888 6.773618 5.827344 6.556742 4.341651 7.012761 5.118805 5.719612 8.846191 2.962846 4.848615 2.457369 9.979103 3.642263 0.000000 3.609384 2.894706 10.047205 1.478608 7.826149 9.192107 8.020704 9.025040 6.783814 9.264215 7.583265 7.890051 11.165487 5.396686 7.220755 4.882677 12.267236 5.918071 2.468415 0.000000 6.770481 7.088048 2.168253 8.669855 2.241618 1.110044 3.304486 2.191290 3.173817 3.298541 3.148277 2.590689 2.527247 4.473788 4.441519 5.430510 3.983025 5.453927 7.404483 9.795611 0.000000 6.322955 5.472997 3.034569 7.680127 2.200198 3.163846 1.102312 4.397644 3.387699 2.193679 4.425780 2.570481 3.422744 3.975110 5.668926 5.312407 4.353354 6.050927 6.315047 8.351932 3.725401 0.000000 5.010086 4.353924 3.364146 6.468182 2.206005 3.335550 1.102832 3.991330 2.573250 2.199858 3.583645 3.198879 4.357500 2.900213 4.574717 4.043648 5.191783 4.772059 5.085911 7.192965 4.240121 1.760929 0.000000 6.179635 7.226569 3.217312 8.327542 3.325030 2.207009 4.458485 1.102614 3.198578 4.231308 2.170025 4.164345 4.180931 4.439943 2.938063 4.816122 5.281094 4.249313 7.186492 9.641530 2.324716 5.285773 5.032652 0.000000 6.164405 7.051040 2.474445 8.335549 3.251089 2.207956 3.803250 1.109467 3.149400 3.157749 2.164167 4.563797 3.793255 4.391527 2.963352 4.791164 4.554085 4.253966 7.109647 9.557500 2.958318 4.778371 4.231860 1.767450 0.000000 6.356432 6.369449 2.106814 8.187609 2.990922 2.874487 2.195064 3.198417 3.419044 1.111767 3.522403 4.408938 3.351958 4.348449 4.514013 5.156463 3.731971 5.257188 6.834528 9.085456 3.916235 3.059474 2.393954 4.240604 2.816981 0.000000 7.560075 7.128183 2.171459 9.200394 3.390939 3.335870 2.210180 4.297248 4.405282 1.104373 4.824853 4.394289 2.591194 5.322732 6.013277 6.401018 2.722808 6.725817 7.814871 9.958870 4.088656 2.405599 2.774774 5.224123 4.111141 1.782081 0.000000 5.161235 4.416787 4.427192 6.330879 2.177675 3.544218 2.818427 4.516576 2.824857 4.213350 4.093992 1.097491 4.883676 2.985242 5.155304 4.315933 6.247473 5.253832 5.110092 7.109226 3.677975 2.654985 3.153817 5.088343 5.378367 4.888741 4.845321 0.000000 5.487384 5.449402 4.129958 6.977592 2.180459 2.862601 3.513187 3.666766 2.730457 4.501366 3.510000 1.096903 4.552360 3.350649 4.585184 4.441727 6.063254 4.985704 5.823672 7.998040 2.589706 3.653271 4.111527 3.894376 4.702412 5.141244 5.304941 1.762482 0.000000 6.596297 6.093970 3.515981 7.997232 2.182792 2.827311 2.827160 4.189826 3.471973 3.741819 4.380789 1.095086 3.513799 4.216232 5.670787 5.529534 4.934828 6.167388 6.739763 8.842478 2.596749 2.507736 3.674655 4.626801 5.002385 4.663370 4.242439 1.768329 1.770830 0.000000 8.397594 8.035370 2.186808 10.060173 3.340913 2.862948 3.117012 4.325359 4.797400 2.732908 5.212903 3.565590 1.111066 5.920323 6.593308 7.147293 2.178415 7.465227 8.697730 10.920565 2.802416 2.869136 4.188198 4.827638 4.579690 3.777871 2.677637 4.331666 4.240673 2.861225 0.000000 8.735902 8.830922 2.124725 10.619976 3.829661 2.623604 4.113969 3.720386 5.034996 3.431448 4.981000 4.214472 1.113047 6.351773 6.270627 7.380788 2.165852 7.381741 9.291179 11.654998 2.235042 4.255704 5.174971 3.876979 3.898536 4.190794 3.676464 5.216047 4.515707 3.704092 1.786907 0.000000 2.783141 2.142422 5.235693 4.052434 2.896976 4.355339 3.299089 4.582767 2.170689 4.642647 3.440529 3.098692 6.257477 1.091546 3.937057 2.181026 7.457565 3.455698 2.711270 4.946230 4.955327 3.727566 2.812975 5.324815 5.259369 4.759880 5.447495 2.553214 3.447787 4.085433 6.021614 6.723040 0.000000 4.480656 6.235613 5.209677 6.677599 4.584803 4.315749 5.495486 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2.378320 1.552347 3.285674 3.207103 0.000000 4.232382 5.337059 3.471715 6.428345 2.443914 2.455123 3.525458 1.517337 1.414504 3.608118 0.000000 5.614580 5.256296 3.664811 7.193626 1.547324 2.626903 2.585489 3.629374 2.545250 3.770197 3.534432 0.000000 8.381170 8.334880 1.489871 10.224301 3.457143 2.515053 3.208643 3.775314 4.699898 2.502387 4.837336 4.170294 0.000000 2.525928 2.905236 4.717314 4.380215 2.624288 3.843552 3.273150 3.764879 1.412330 4.161532 2.467488 3.229521 5.940669 0.000000 3.687936 5.372339 4.761373 5.933678 3.773172 3.842780 4.750929 2.642654 2.445977 4.784461 1.412540 4.753526 6.171868 2.856692 0.000000 1.428885 2.978935 5.714027 3.625259 3.875128 4.827523 4.554792 4.314702 2.418278 5.198446 2.810162 4.519889 7.053355 1.413902 2.444453 0.000000 9.471071 9.435982 2.512890 11.294157 4.812815 3.854037 4.269788 4.861751 5.927425 3.185421 5.952779 5.656650 1.540215 7.126149 7.182055 8.164680 0.000000 2.371739 4.360250 5.745643 4.588303 4.332882 4.841259 5.171830 3.894763 2.812364 5.470422 2.440112 5.155072 7.164002 2.470268 1.411019 1.415574 8.201518 0.000000 1.420394 1.255594 7.654606 1.376102 5.582938 6.890116 5.878149 6.692271 4.453871 6.829887 5.240210 5.859885 8.865227 3.050079 4.946236 2.518844 9.958936 3.722606 0.000000 3.654964 2.905307 10.035094 1.464248 7.942405 9.324727 8.082644 9.177233 6.914202 9.095642 7.721237 8.055930 11.189828 5.502706 7.335580 4.961012 12.246405 6.019047 2.485002 0.000000 6.983614 7.270683 2.128382 8.955659 2.245583 1.105165 3.218180 2.208278 3.261077 3.254542 3.250339 2.631935 2.513884 4.600245 4.594213 5.610861 3.965413 5.621684 7.627905 10.035690 0.000000 6.531469 5.783867 2.832062 7.949928 2.203228 3.013685 1.107255 4.374843 3.477788 2.195910 4.480208 2.632459 3.085737 4.127693 5.762935 5.484669 4.147802 6.183689 6.592078 8.671189 3.434475 0.000000 5.053917 4.366016 3.396751 6.422156 2.229554 3.413371 1.104123 4.256987 2.683063 2.229872 3.815268 3.129584 4.258985 2.902843 4.824287 4.132071 5.183394 4.953713 5.093824 7.183350 4.219620 1.789729 0.000000 6.264968 7.320115 3.342421 8.458892 3.266429 2.223156 4.506005 1.107697 3.157815 4.294689 2.179507 3.988283 4.315836 4.431174 3.018112 4.871100 5.440266 4.316117 7.280654 9.748692 2.354474 5.171394 5.217416 0.000000 6.298384 7.318790 2.530545 8.486209 3.332837 2.192291 4.025872 1.105283 3.205934 3.281843 2.196098 4.582739 3.784123 4.477202 3.008367 4.899125 4.553495 4.321556 7.298325 9.768355 2.884209 4.842487 4.669480 1.778508 0.000000 5.870300 6.084822 2.134615 7.662775 2.836681 2.786855 2.194182 3.157345 3.049662 1.106865 3.228330 4.334408 3.399942 3.889847 4.172767 4.684830 3.914215 4.816799 6.409110 8.685226 3.826348 3.096350 2.478744 4.251311 2.965231 0.000000 7.279355 7.015573 2.152397 8.883136 3.428775 3.342761 2.235541 4.309571 4.266569 1.102944 4.694985 4.601437 2.611043 5.107385 5.824137 6.148083 2.809884 6.468148 7.588794 9.738661 4.076246 2.489814 2.744790 5.290086 4.169841 1.784211 0.000000 5.220894 4.475062 4.509333 6.526386 2.202564 3.591217 2.868778 4.491640 2.850374 4.298148 4.082522 1.105953 5.042119 3.031203 5.141128 4.347245 6.464104 5.248372 5.220391 7.250548 3.723628 2.855917 3.043791 4.915534 5.432142 4.794337 5.055647 0.000000 5.654583 5.607498 4.206096 7.313502 2.203030 2.897809 3.549401 3.557368 2.777899 4.559638 3.474242 1.105663 4.742584 3.473991 4.568518 4.554797 6.270229 5.021749 6.043348 8.251584 2.683100 3.699626 4.087215 3.619194 4.620685 5.013763 5.475890 1.784182 0.000000 6.689644 6.167317 3.644327 8.205321 2.196802 2.874267 2.824383 4.166963 3.505039 3.900781 4.390105 1.106475 3.735117 4.272817 5.695364 5.595458 5.214356 6.202804 6.867321 8.994319 2.587108 2.455431 3.549989 4.475052 5.027961 4.689200 4.549640 1.788457 1.793112 0.000000 8.436485 8.082424 2.183999 10.125062 3.408719 2.936911 2.958689 4.412932 4.835059 2.724430 5.270009 3.819686 1.120049 5.939139 6.656434 7.184498 2.183383 7.502077 8.752251 10.977825 2.845593 2.461896 3.980171 4.966133 4.618315 3.790336 2.711093 4.563359 4.540020 3.181296 0.000000 8.790756 8.884015 2.102161 10.713685 3.811050 2.615330 3.963313 3.746838 5.026373 3.412354 5.001871 4.298973 1.106232 6.350339 6.324701 7.419245 2.163832 7.421341 9.357915 11.730168 2.184839 3.840278 5.057297 4.002451 3.829983 4.216214 3.682101 5.292207 4.640752 3.803193 1.785008 0.000000 2.801427 2.209162 5.149721 4.151754 2.911006 4.381687 3.250678 4.616945 2.195318 4.424264 3.464188 3.194823 6.220658 1.091382 3.947962 2.179192 7.413258 3.455574 2.779619 5.043798 5.064142 3.907902 2.664992 5.298441 5.350962 4.313839 5.242354 2.646677 3.624846 4.159282 6.025327 6.704802 0.000000 4.544635 6.402292 5.219212 6.753209 4.630263 4.377841 5.612800 2.933973 3.445012 5.423863 2.186445 5.626436 6.603316 3.952617 1.095958 3.436424 7.505757 2.172979 5.878691 8.189981 5.050183 6.619321 5.773539 3.076033 3.035721 4.760059 6.428344 6.117754 5.351829 6.503160 7.225987 6.657848 5.043839 0.000000 9.651232 9.872782 2.747944 11.579658 5.231645 4.044961 4.863589 4.725644 6.153681 3.587769 5.925148 6.211641 2.180438 7.411332 7.038584 8.309798 1.103952 8.160237 10.273914 12.618576 4.201282 4.944712 5.756708 5.237414 4.203082 4.063038 3.349198 7.086373 6.706306 5.890357 3.101549 2.507903 7.839616 7.205603 0.000000 9.347666 9.179406 2.821828 11.055781 4.973363 4.283238 4.106394 5.285968 6.020480 2.944315 6.170459 5.926002 2.203038 7.083910 7.351898 8.119149 1.105178 8.248556 9.744943 11.941551 4.609312 3.995232 4.853698 6.026278 4.938343 3.614453 2.224876 6.595600 6.674340 5.547865 2.561758 3.099090 7.290856 7.744083 1.785618 0.000000 10.436352 10.287145 3.468140 12.224242 5.605644 4.672244 5.072136 5.766761 6.835463 4.165419 6.911955 6.238835 2.189480 8.034038 8.179788 9.132470 1.106271 9.208791 10.873838 13.134435 4.573692 4.750058 6.005661 6.234030 5.522626 4.974425 3.719404 7.043889 6.836763 5.628771 2.506740 2.501409 8.255912 8.502022 1.798424 1.785366 0.000000 2.525198 4.823703 6.756908 4.499828 5.427017 5.882372 6.232484 4.820542 3.906120 6.473362 3.443169 6.215420 8.194329 3.446756 2.191526 2.165973 9.179826 1.094210 3.940865 5.962852 6.647598 7.254985 5.955333 5.146968 5.142422 5.740619 7.440853 6.265593 6.024543 7.274429 8.571247 8.436569 4.338232 2.525275 9.073883 9.212150 10.204954 0.000000 2.305019 3.220682 9.323417 1.020017 7.369466 8.514599 7.771109 8.028006 6.059698 8.561341 6.512767 7.698594 10.628710 4.748191 5.807689 3.729212 11.685306 4.405377 2.054376 2.170073 9.263413 8.562732 7.014854 8.507431 8.546746 7.987349 9.344918 7.132747 7.721072 8.752911 10.624808 11.072964 4.735772 6.500767 11.882988 11.483706 12.651141 4.079871 0.000000 4.271010 3.660116 10.799981 2.131321 8.599519 9.983993 8.866444 9.810532 7.570009 9.943329 8.351874 8.565984 11.934348 6.168705 7.927381 5.594937 13.061226 6.597684 3.213941 1.105750 10.621570 9.418668 8.021224 10.289913 10.466389 9.571718 10.631772 7.735284 8.656141 9.507520 11.703743 12.409613 5.720845 8.751243 13.439441 12.812552 13.929250 6.477991 2.578520 0.000000 4.272559 3.659872 10.602174 2.131327 8.651958 9.999075 8.666789 9.815435 7.599582 9.575803 8.352631 8.896027 11.788174 6.205335 7.900342 5.595525 12.752332 6.565292 3.214377 1.105739 10.778595 9.287687 7.709247 10.446230 10.314933 9.088383 10.152374 8.115805 9.151914 9.825702 11.604614 12.389759 5.786635 8.706819 13.098421 12.373724 13.666455 6.419210 2.577239 1.799541 0.000000 3.913372 2.436640 9.662418 2.085709 7.540052 9.008339 7.558873 9.045448 6.686141 8.669522 7.657748 7.565997 10.723860 5.290311 7.473061 5.034451 11.779543 6.254994 2.536057 1.101390 9.691304 8.040169 6.628857 9.663512 9.670879 8.365782 9.249716 6.679784 7.862704 8.429319 10.416691 11.300455 4.638799 8.413508 12.236007 11.445104 12.618271 6.384749 3.017739 1.793208 1.792984 0.000000 0.7910974 0.1529252 0.1397640 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 235 235 235 235 235 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11657 LenP2D= 37182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.73D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -881.265131214836 -881.269071816470 -0.003940601634 -881.544069823242 -0.274998006772 -881.490959854107 0.053109969135 -881.665221123893 -0.174261269786 -881.688887679065 -0.023666555172 -881.689762138108 -0.000874459043 -881.689960842005 -0.000198703898 -881.689974374601 -0.000013532595 -881.689813171383 0.000161203217 -881.689815122789 -0.000001951405 -881.689815003248 0.000000119540 -881.689816070816 -0.000001067568 -881.689816117289 -0.000000046472 -881.689816118572 -0.000000001283 -881.689816118724 -0.000000000152 -881.689816118738 -0.000000000015 -881.689816118752 -0.000000000014 -881.689816119 18 8.780215985185e+02 -5.192653363997e+03 1.863988752369e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.28790700e-01 -1.71314971e-01 -8.47961684e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008927638 -0.005135182 0.004304154 -0.025853766 0.045603053 -0.039749448 -0.010860218 -0.003087585 -0.019473452 0.002871754 0.022460636 -0.007270223 0.000548804 -0.004632582 0.002251636 0.001402811 0.003693437 0.011016270 0.000726404 0.008291016 -0.004580465 -0.002692183 -0.004118535 0.005068201 -0.013750223 -0.007453267 0.009925558 0.001864301 0.001058317 0.015141732 -0.005416190 0.001880434 -0.006916987 0.002952318 -0.001926941 -0.006866818 0.000529023 -0.002964107 0.008741959 0.003398112 0.004853354 -0.009510682 0.005331468 -0.003557839 0.007246635 0.006842710 -0.000566603 0.003846221 -0.003280377 -0.000285534 0.000909342 -0.005693604 -0.002548568 0.004397769 0.040963267 -0.044964850 0.031073298 0.000260546 -0.006369995 -0.007030124 -0.001415784 0.005648744 0.001059305 -0.002827311 -0.001114910 -0.003009052 0.000913195 0.000112155 0.000605904 -0.000071714 -0.003139590 0.000895559 -0.001924270 0.000290239 -0.003842739 0.001172580 0.001909461 -0.003399327 -0.001468446 -0.002159695 0.001214111 0.004073868 0.002730278 -0.003460616 0.000690977 -0.005868858 0.000537671 -0.006621646 0.002145933 -0.002804414 0.000192555 0.001234452 -0.004518166 0.002444137 0.003792619 0.000970303 0.000231538 -0.000769998 0.001604693 -0.001372866 -0.002839491 0.004530952 0.001034518 -0.003112969 0.003035599 0.001338708 0.006035178 -0.001405788 -0.006653433 0.000220622 -0.004445320 0.004804145 -0.000553592 0.001110421 -0.004767780 -0.003438935 0.001710974 0.001169645 0.001279398 -0.000065048 0.001081344 0.001622305 0.002480075 -0.001096554 -0.004252007 0.004670323 0.045603053 0.009876900 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -881.704120342187 -881.704150964402 -0.000030622215 -881.704150924594 0.000000039808 -881.704151067564 -0.000000142969 -881.704151104763 -0.000000037200 -881.704151112875 -0.000000008112 -881.704151113142 -0.000000000267 -881.704151113209 -0.000000000067 -881.704151113215 -0.000000000005 -881.704151113 9 8.772974857356e+02 -5.167703893713e+03 1.851951952141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 200170 IEndB= 200170 NGot= 402653184 MDV= 402529435 LenX= 402529435 LenY= 402469458 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808236 -18.747963 -14.035433 -13.974909 -10.050879 -9.963985 -9.935056 -9.915777 -9.912190 -9.907665 -9.906155 -9.900758 -9.900358 -9.898932 -9.898462 -9.894345 -9.885355 -9.884138 -9.879745 -9.875763 -1.010574 -0.936298 -0.856385 -0.837789 -0.781130 -0.731233 -0.699161 -0.674803 -0.670005 -0.655361 -0.642340 -0.615050 -0.581013 -0.567768 -0.555875 -0.542234 -0.523774 -0.500032 -0.492801 -0.473112 -0.436359 -0.436076 -0.426988 -0.420860 -0.418605 -0.401322 -0.394511 -0.382465 -0.381500 -0.375682 -0.370531 -0.364773 -0.361232 -0.357171 -0.353334 -0.347591 -0.336117 -0.331820 -0.321603 -0.315657 -0.307520 -0.301651 -0.300553 -0.293467 -0.286859 -0.281079 -0.271579 -0.268714 -0.266302 -0.228161 -0.226246 -0.214517 -0.191663 -0.151808 -0.034777 -0.027207 0.003226 0.050626 0.070048 0.080768 0.085763 0.095252 0.100614 0.102831 0.105179 0.110209 0.111632 0.122829 0.124285 0.128575 0.136218 0.138832 0.141448 0.144631 0.153361 0.154920 0.161003 0.163661 0.169463 0.173064 0.179307 0.182438 0.187765 0.192107 0.196051 0.197409 0.203777 0.208829 0.215617 0.217191 0.223364 0.224568 0.231299 0.237178 0.246619 0.247896 0.254061 0.268576 0.276127 0.279218 0.285067 0.289552 0.298213 0.303787 0.307867 0.314335 0.323067 0.331382 0.333930 0.341489 0.343740 0.346738 0.355688 0.362680 0.369312 0.382489 0.385154 0.394080 0.400055 0.402754 0.405215 0.409309 0.415877 0.420839 0.435902 0.442253 0.449599 0.455088 0.456397 0.471762 0.476768 0.481947 0.486076 0.500207 0.515223 0.524411 0.531439 0.539564 0.550232 0.566419 0.582312 0.583630 0.591613 0.611948 0.615005 0.636915 0.648314 0.659334 0.688958 0.697636 0.709740 0.742785 0.748049 0.752363 0.783371 0.800707 0.821861 0.828493 0.839912 0.846166 0.858967 0.877474 0.903563 0.908528 0.922262 0.927264 0.946658 0.953825 0.969726 0.979736 1.001600 1.020180 1.029677 1.037709 1.046969 1.055991 1.067174 1.081776 1.085381 1.094635 1.109367 1.115834 1.123900 1.133183 1.142126 1.162328 1.173907 1.180843 1.191423 1.219441 1.243264 1.250022 1.265554 1.299362 1.316082 1.347949 1.380407 1.411423 1.445385 1.461411 1.545024 1.628392 1.705104 1.726719 22.320445 22.367195 22.517821 22.538284 22.546925 22.573619 22.599499 22.624946 22.633719 22.649984 22.686207 22.703674 22.720917 22.732837 22.767159 22.823506 31.466666 31.564229 41.526207 41.533812 29.115447 29.117519 22.046239 22.049031 15.960134 15.957174 15.958207 15.958418 15.959108 15.958134 15.957790 15.954312 15.954899 15.952449 15.953346 15.952685 15.955824 15.956629 15.956262 15.956963 2.444439 2.750636 2.061278 1.600451 1.534796 1.534371 1.513916 1.494599 1.564550 1.540053 1.544516 1.606644 1.474824 1.670417 1.418680 1.551926 1.575524 1.332119 1.403983 1.526057 1.032611 1.541814 1.276142 1.287177 1.190726 1.371632 2.014367 1.227374 1.133460 1.356858 1.083039 1.120388 1.207898 1.196436 1.361810 1.101591 1.222326 1.504881 1.728532 1.234543 1.290825 1.553531 1.433666 1.271684 1.465374 1.304878 1.453601 1.514926 1.509680 2.416228 1.869281 1.264182 1.557052 1.775886 1.465274 1.706495 2.255893 2.047483 1.661875 1.133032 1.177534 1.236069 1.598287 1.281762 1.285112 1.388590 1.332686 1.140037 1.358394 1.312133 1.326175 1.272977 1.072476 1.197631 1.334150 1.248451 1.569269 1.260172 0.957485 1.168703 1.153655 1.391461 1.184964 1.176033 1.396491 1.253394 1.317620 1.442455 1.496275 1.458095 1.306308 1.311639 1.212250 1.482099 1.250139 1.445504 1.548929 1.523442 1.571927 1.638097 1.593886 1.468152 1.563975 1.430809 1.492652 1.635689 1.536335 1.865497 1.729860 1.673142 1.825303 1.807331 1.728868 2.006890 2.252650 2.058840 1.700180 2.238856 2.336264 1.993998 2.297788 2.364956 1.675555 2.049896 2.119864 1.799707 1.930830 2.079145 2.353782 2.156937 2.181677 2.159068 1.994450 2.230253 2.589779 1.979208 2.107492 2.137708 1.992714 2.233721 2.128369 2.438005 2.080553 2.033248 2.129086 2.584215 2.651056 2.261980 2.105960 1.943386 2.447911 2.473802 2.382860 2.336733 2.429198 2.286055 2.666468 2.528372 2.480054 2.912985 2.758296 2.947728 2.958190 2.818902 2.831513 2.825626 2.995437 2.846705 3.000370 3.009791 2.864220 2.941621 2.742036 2.877030 2.753728 2.579093 2.685833 2.586789 2.749353 2.666658 2.644749 2.647513 2.605390 2.772506 2.739314 2.710264 2.706043 2.763755 2.883467 2.977864 2.844489 2.687196 2.948119 2.851822 2.997834 3.377546 3.192630 3.191222 2.944227 3.158546 3.691633 3.741167 4.833575 5.358355 57.408908 57.395237 57.403960 57.392728 57.409573 57.408596 57.406636 57.413207 57.399000 57.383705 57.389872 57.397112 57.395845 57.400726 57.390837 57.390113 80.073516 80.071640 105.846957 105.844422 8.772974857356D+02 PT6796.200S 2017-11-22T16:43:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.317697 -0.237969 -0.092154 -0.376626 0.232256 -0.199110 -0.550540 -0.622068 0.323519 -0.432707 0.240521 -0.806229 -0.316695 -0.540759 -0.376649 0.360761 -0.701527 -0.444744 0.267582 -0.617451 0.228845 0.224570 0.251930 0.222839 0.258524 0.226096 0.215557 0.224648 0.227091 0.219506 0.183301 0.209115 0.308416 0.247298 0.232973 0.210853 0.209289 0.256372 0.323506 0.230696 0.229010 0.267851 0.00000 -9.96399 -9.93506 -9.91578 -9.91219 -9.90767 -9.90615 -9.90076 -9.90036 -9.89893 -9.89846 -9.89435 -9.88535 -9.88414 -9.87975 -9.87576 -1.01057 -0.93630 -0.85639 -0.83779 -0.78113 -0.73123 -0.69916 -0.67480 -0.67001 -0.65536 -0.64234 -0.61505 -0.58101 -0.56777 -0.55588 -0.54223 -0.52377 -0.50003 -0.49280 -0.47311 -0.43636 -0.43608 -0.42699 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113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80824 -18.74796 -14.03543 -13.97491 -10.05088 -9.96399 -9.93506 -9.91578 -9.91219 -9.90767 -9.90615 -9.90076 -9.90036 -9.89893 -9.89846 -9.89435 -9.88535 -9.88414 -9.87975 -9.87576 -1.01057 -0.93630 -0.85639 -0.83779 -0.78113 -0.73123 -0.69916 -0.67480 -0.67001 -0.65536 -0.64234 -0.61505 -0.58101 -0.56777 -0.55588 -0.54223 -0.52377 -0.50003 -0.49280 -0.47311 -0.43636 -0.43608 -0.42699 -0.42086 -0.41860 -0.40132 -0.39451 -0.38246 -0.38150 -0.37568 -0.37053 -0.36477 -0.36123 -0.35717 -0.35333 -0.34759 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12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13228 0.85943 0.94154 0.88957 1.06450 1.20988 1.17426 0.29208 0.41266 0.36000 1.13251 0.85921 0.97272 0.85240 1.22585 1.08820 1.07375 0.38619 0.37350 0.31572 1.15947 0.83079 0.83640 0.75994 0.91482 0.88699 1.19063 0.04830 0.05820 0.38941 1.15909 0.83129 0.82029 0.69356 0.94407 1.12852 1.05465 0.10408 0.37564 0.26568 1.17439 0.81382 0.72154 0.56297 0.84915 0.85426 0.86704 -0.01529 -0.01487 -0.02163 1.17444 0.81395 0.72827 0.62659 0.86712 0.83410 0.86287 0.13359 0.05982 0.09488 1.17432 0.81412 0.72409 0.65326 0.90840 0.85531 0.89038 0.23817 0.12430 0.14652 1.17426 0.81410 0.72278 0.66147 0.86618 0.91704 0.89632 0.11797 0.22768 0.20396 1.17440 0.81367 0.75264 0.45812 0.91062 0.79916 0.87605 -0.12863 0.11852 -0.11354 1.17435 0.81416 0.73343 0.64350 0.86774 0.85420 0.90323 0.15818 0.15385 0.15577 1.17439 0.81380 0.75476 0.42532 0.90377 0.80474 0.88106 -0.03497 0.11650 -0.07542 1.17426 0.81423 0.72516 0.72011 0.92182 0.91233 0.86896 0.23940 0.24099 0.16333 1.17436 0.81423 0.73568 0.60753 0.81247 0.92604 0.88084 0.05204 0.15509 0.15666 1.17429 0.81393 0.74374 0.58503 0.90589 0.82990 0.91012 0.07657 0.25235 0.25749 1.17437 0.81405 0.74926 0.54932 0.91063 0.81009 0.89850 0.03704 0.23837 0.19522 1.17446 0.81397 0.77231 0.32234 0.73634 0.86006 0.92817 -0.03685 0.12400 -0.05228 1.17426 0.81433 0.72662 0.68342 0.89257 0.90006 0.91147 0.18442 0.19217 0.20783 1.17435 0.81409 0.74783 0.56721 0.93410 0.81467 0.87761 0.12524 0.21658 0.15783 1.17454 0.81437 0.80011 0.13548 0.85910 0.79410 0.80755 0.05013 0.14468 0.12595 1.17424 0.81445 0.73189 0.69827 0.89753 0.90823 0.88601 0.15873 0.17580 0.16241 0.52054 0.26614 0.51490 0.27150 0.51306 0.24600 0.51226 0.26446 0.50752 0.23673 0.51647 0.24865 0.51718 0.26248 0.51091 0.26381 0.51075 0.26520 0.51141 0.27633 0.51407 0.30731 0.51774 0.27000 0.50574 0.18102 0.51616 0.24161 0.50902 0.26374 0.51228 0.27698 0.50983 0.28642 0.51277 0.23812 0.49000 0.17953 0.51117 0.25887 0.51115 0.25875 0.50454 0.22338 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.336209 -0.280035 -0.074946 -0.376873 0.208628 -0.195620 -0.528870 -0.601767 0.338995 -0.458410 0.236038 -0.780601 -0.314951 -0.549321 -0.376846 0.357485 -0.687143 -0.429520 0.293995 -0.607557 0.213317 0.213600 0.240936 0.223284 0.255754 0.234874 0.220340 0.225288 0.224055 0.212257 0.178625 0.212263 0.313235 0.242231 0.227238 0.210740 0.203754 0.249106 0.330477 0.229965 0.230109 0.272084 0.00000 7.47820089e-01 -1.94683671e-01 3.98302228e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9008 -0.4948 0.1012 1.9667 -88.4473 -119.1267 -120.5039 1.5152 6.3025 -1.9843 20.9120 -9.7674 -11.1446 1.5152 6.3025 -1.9843 246.0311 -27.2666 -2.1441 0.1559 3.9543 -26.6770 15.1910 -22.6866 1.8409 0.3958 -6722.7729 -990.7992 -1094.3260 248.5101 252.6579 95.4210 197.8597 283.3430 163.5673 -1519.1942 -1569.5376 -339.1272 24.8254 90.2317 20.3434 0 -881.7041511 3.566E-9 1.537E-5 15.5475887,-7.2618446,-8.2857441,1.1264834,4.6857571,-1.4753028 C01 [X(C16H22N2O2)] 0.7478201 -0.1946837 0.0398302 @ -0.000017733 0.000053601 0.000044568 -0.000016234 0.000007999 -0.000023864 -0.000012174 -0.000007967 0.000017247 0.000013309 0.000024951 -0.000008196 -0.000009686 0.000043315 -0.000001287 0.000023996 -0.000021834 0.000015417 -0.000031912 -0.000017352 0.000001117 -0.000007801 -0.000025335 0.000009982 0.000018160 -0.000015732 0.000028946 0.000051225 0.000006858 -0.000002908 -0.000012403 0.000013599 -0.000021642 0.000008820 -0.000015998 0.000002651 -0.000027324 0.000009152 -0.000018260 -0.000010899 0.000041602 0.000015068 0.000020113 0.000009944 0.000005127 0.000011770 -0.000042024 -0.000033897 -0.000000562 -0.000005117 -0.000006681 -0.000008774 -0.000004820 0.000004260 0.000014063 -0.000041953 0.000007705 0.000006637 -0.000011079 -0.000001186 -0.000003767 0.000003794 0.000002056 0.000009623 -0.000002279 -0.000005087 0.000005328 -0.000002739 -0.000009048 0.000000665 0.000012260 0.000007984 0.000000771 0.000023221 -0.000004461 -0.000008214 0.000001324 -0.000005833 -0.000009251 -0.000000801 -0.000012316 0.000000334 -0.000005747 0.000002511 -0.000000390 0.000000109 0.000005832 -0.000003487 -0.000004757 -0.000000165 0.000003655 -0.000007315 -0.000000723 -0.000002330 0.000002462 -0.000000813 0.000006766 -0.000014680 -0.000007674 0.000000749 0.000005786 0.000004397 0.000002381 0.000003357 -0.000005701 -0.000001230 -0.000000101 -0.000004655 -0.000000096 0.000001578 -0.000004680 -0.000001009 0.000000530 0.000003373 -0.000006902 -0.000014224 0.000005514 0.000001417 -0.000002960 0.000005819 -0.000002133 0.000002728 -0.000004811 -0.000005471 -0.000003359 -0.000005688 252.18339999999984 AuxInfo=1/0/N:17,12,20,13,15,18,7,10,8,14,11,16,9,6,19,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:42OO1NNCCCCC3CC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s5;s3s7;s8s9;s5;s3;s9;s11;s1s14;s13;s15s16;s1s2s4;s4;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000216347 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18339999999984 0 1 AuxInfo=1/0/N:17,12,20,13,15,18,7,10,8,14,11,16,9,6,19,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:42OO1NNCCCCC3CC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s5;s3s7;s8s9;s5;s3;s9;s11;s1s14;s13;s15s16;s1s2s4;s4;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7935.inp" -scrdir="/scratch/" chk=000216347-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000216347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000282 0.000069 0.075100 0.026684 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.223612e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1556.7502798147 244 568 244 74 74 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,12,20,13,15,18,7,10,8,14,11,16,9,6,19,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:42OO1NNCCCCC3CC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s5;s3s7;s8s9;s5;s3;s9;s11;s1s14;s13;s15s16;s1s2s4;s4;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.392042 0.000000 7.062706 7.254181 0.000000 2.249143 2.348686 8.987513 0.000000 5.141002 5.112829 2.504346 6.946757 0.000000 6.218131 6.571999 1.499353 8.218708 1.601161 0.000000 5.667913 5.217760 2.424486 7.238412 1.563347 2.485374 0.000000 5.741471 6.664363 2.548789 7.917543 2.545079 1.566710 3.592745 0.000000 3.772058 4.275071 3.448198 5.765796 1.529329 2.461133 2.563414 2.422492 0.000000 6.409548 6.341214 1.496715 8.147323 2.441961 2.378319 1.552348 3.285674 3.207103 0.000000 4.232382 5.337060 3.471715 6.428346 2.443914 2.455123 3.525459 1.517337 1.414505 3.608118 0.000000 5.614580 5.256296 3.664811 7.193625 1.547323 2.626903 2.585490 3.629374 2.545249 3.770198 3.534432 0.000000 8.381170 8.334880 1.489871 10.224301 3.457143 2.515053 3.208643 3.775314 4.699898 2.502387 4.837336 4.170294 0.000000 2.525929 2.905236 4.717314 4.380216 2.624287 3.843552 3.273150 3.764879 1.412330 4.161532 2.467488 3.229520 5.940669 0.000000 3.687936 5.372338 4.761373 5.933678 3.773172 3.842780 4.750929 2.642653 2.445977 4.784460 1.412540 4.753526 6.171868 2.856692 0.000000 1.428885 2.978936 5.714027 3.625259 3.875129 4.827523 4.554793 4.314702 2.418279 5.198446 2.810163 4.519889 7.053356 1.413903 2.444453 0.000000 9.471070 9.435981 2.512889 11.294156 4.812815 3.854037 4.269787 4.861751 5.927425 3.185421 5.952779 5.656650 1.540215 7.126148 7.182055 8.164680 0.000000 2.371738 4.360249 5.745643 4.588303 4.332882 4.841260 5.171830 3.894763 2.812365 5.470422 2.440113 5.155072 7.164003 2.470268 1.411020 1.415573 8.201518 0.000000 1.420395 1.255595 7.654607 1.376102 5.582938 6.890117 5.878149 6.692272 4.453871 6.829887 5.240211 5.859885 8.865228 3.050080 4.946236 2.518844 9.958936 3.722605 0.000000 3.654964 2.905307 10.035094 1.464249 7.942405 9.324727 8.082644 9.177233 6.914202 9.095642 7.721238 8.055930 11.189828 5.502707 7.335580 4.961012 12.246404 6.019047 2.485002 0.000000 6.983614 7.270683 2.128382 8.955659 2.245582 1.105165 3.218180 2.208279 3.261077 3.254542 3.250338 2.631935 2.513884 4.600245 4.594213 5.610861 3.965413 5.621684 7.627905 10.035690 0.000000 6.531469 5.783867 2.832063 7.949928 2.203228 3.013686 1.107254 4.374844 3.477787 2.195911 4.480208 2.632459 3.085738 4.127692 5.762935 5.484669 4.147802 6.183689 6.592078 8.671188 3.434475 0.000000 5.053917 4.366015 3.396751 6.422156 2.229554 3.413370 1.104123 4.256987 2.683062 2.229872 3.815267 3.129584 4.258985 2.902842 4.824286 4.132071 5.183393 4.953713 5.093824 7.183350 4.219619 1.789729 0.000000 6.264967 7.320115 3.342422 8.458892 3.266429 2.223156 4.506006 1.107698 3.157815 4.294689 2.179506 3.988283 4.315836 4.431174 3.018112 4.871100 5.440266 4.316118 7.280654 9.748692 2.354475 5.171394 5.217415 0.000000 6.298384 7.318790 2.530546 8.486209 3.332837 2.192291 4.025872 1.105283 3.205934 3.281843 2.196097 4.582739 3.784123 4.477202 3.008366 4.899125 4.553495 4.321557 7.298326 9.768355 2.884209 4.842487 4.669479 1.778508 0.000000 5.870301 6.084822 2.134615 7.662776 2.836681 2.786855 2.194182 3.157345 3.049662 1.106865 3.228330 4.334408 3.399942 3.889847 4.172767 4.684831 3.914214 4.816800 6.409110 8.685226 3.826348 3.096350 2.478744 4.251311 2.965231 0.000000 7.279356 7.015573 2.152398 8.883137 3.428776 3.342761 2.235541 4.309571 4.266570 1.102945 4.694986 4.601437 2.611043 5.107385 5.824137 6.148084 2.809884 6.468149 7.588794 9.738661 4.076246 2.489814 2.744790 5.290086 4.169841 1.784211 0.000000 5.220895 4.475062 4.509333 6.526386 2.202564 3.591217 2.868778 4.491640 2.850373 4.298148 4.082522 1.105953 5.042119 3.031203 5.141128 4.347246 6.464104 5.248373 5.220392 7.250549 3.723627 2.855917 3.043790 4.915534 5.432142 4.794338 5.055648 0.000000 5.654583 5.607498 4.206096 7.313502 2.203030 2.897809 3.549402 3.557368 2.777899 4.559639 3.474242 1.105664 4.742585 3.473990 4.568517 4.554798 6.270229 5.021749 6.043348 8.251584 2.683100 3.699627 4.087215 3.619194 4.620685 5.013764 5.475891 1.784183 0.000000 6.689644 6.167317 3.644328 8.205321 2.196802 2.874267 2.824383 4.166964 3.505039 3.900782 4.390105 1.106476 3.735118 4.272817 5.695364 5.595459 5.214356 6.202804 6.867321 8.994319 2.587108 2.455431 3.549990 4.475052 5.027962 4.689201 4.549641 1.788457 1.793113 0.000000 8.436485 8.082425 2.183999 10.125063 3.408719 2.936911 2.958690 4.412933 4.835058 2.724431 5.270009 3.819687 1.120049 5.939139 6.656434 7.184499 2.183383 7.502077 8.752252 10.977826 2.845593 2.461897 3.980172 4.966133 4.618315 3.790336 2.711094 4.563359 4.540021 3.181296 0.000000 8.790755 8.884014 2.102160 10.713685 3.811049 2.615329 3.963313 3.746838 5.026372 3.412353 5.001870 4.298973 1.106232 6.350338 6.324700 7.419245 2.163832 7.421341 9.357914 11.730167 2.184839 3.840278 5.057296 4.002451 3.829983 4.216213 3.682100 5.292206 4.640752 3.803193 1.785007 0.000000 2.801427 2.209163 5.149721 4.151755 2.911006 4.381687 3.250678 4.616945 2.195318 4.424264 3.464187 3.194823 6.220658 1.091381 3.947961 2.179192 7.413257 3.455573 2.779619 5.043798 5.064141 3.907901 2.664992 5.298441 5.350961 4.313839 5.242355 2.646678 3.624846 4.159282 6.025328 6.704801 0.000000 4.544634 6.402292 5.219212 6.753209 4.630263 4.377841 5.612800 2.933973 3.445013 5.423863 2.186445 5.626436 6.603317 3.952617 1.095957 3.436424 7.505757 2.172978 5.878691 8.189981 5.050183 6.619321 5.773538 3.076033 3.035721 4.760059 6.428344 6.117754 5.351828 6.503160 7.225988 6.657848 5.043838 0.000000 9.651232 9.872782 2.747944 11.579658 5.231645 4.044961 4.863588 4.725644 6.153680 3.587768 5.925148 6.211641 2.180438 7.411332 7.038583 8.309798 1.103953 8.160237 10.273914 12.618576 4.201282 4.944713 5.756707 5.237415 4.203082 4.063038 3.349197 7.086373 6.706306 5.890358 3.101549 2.507903 7.839615 7.205603 0.000000 9.347666 9.179405 2.821828 11.055781 4.973363 4.283237 4.106394 5.285968 6.020479 2.944315 6.170458 5.926002 2.203038 7.083909 7.351898 8.119149 1.105178 8.248555 9.744943 11.941551 4.609311 3.995232 4.853698 6.026278 4.938343 3.614452 2.224876 6.595600 6.674341 5.547865 2.561758 3.099089 7.290856 7.744083 1.785617 0.000000 10.436351 10.287145 3.468139 12.224242 5.605644 4.672243 5.072135 5.766760 6.835462 4.165418 6.911955 6.238835 2.189480 8.034037 8.179787 9.132470 1.106271 9.208791 10.873838 13.134434 4.573692 4.750058 6.005661 6.234030 5.522626 4.974424 3.719403 7.043889 6.836763 5.628771 2.506740 2.501409 8.255911 8.502022 1.798424 1.785365 0.000000 2.525198 4.823703 6.756908 4.499829 5.427017 5.882372 6.232485 4.820542 3.906120 6.473362 3.443169 6.215420 8.194329 3.446757 2.191525 2.165972 9.179825 1.094210 3.940865 5.962853 6.647598 7.254985 5.955332 5.146968 5.142422 5.740619 7.440854 6.265594 6.024542 7.274430 8.571247 8.436569 4.338232 2.525274 9.073883 9.212150 10.204954 0.000000 2.305019 3.220682 9.323417 1.020017 7.369466 8.514599 7.771109 8.028006 6.059698 8.561341 6.512767 7.698593 10.628710 4.748191 5.807689 3.729212 11.685305 4.405376 2.054375 2.170074 9.263412 8.562731 7.014853 8.507430 8.546746 7.987349 9.344918 7.132747 7.721072 8.752910 10.624808 11.072963 4.735771 6.500766 11.882987 11.483705 12.651140 4.079871 0.000000 4.271010 3.660115 10.799980 2.131321 8.599518 9.983992 8.866444 9.810531 7.570008 9.943329 8.351874 8.565983 11.934348 6.168705 7.927381 5.594936 13.061225 6.597683 3.213941 1.105750 10.621569 9.418668 8.021224 10.289913 10.466388 9.571718 10.631772 7.735284 8.656140 9.507520 11.703743 12.409613 5.720845 8.751242 13.439440 12.812552 13.929249 6.477991 2.578519 0.000000 4.272559 3.659872 10.602174 2.131327 8.651958 9.999075 8.666789 9.815435 7.599582 9.575803 8.352631 8.896026 11.788174 6.205336 7.900342 5.595525 12.752331 6.565291 3.214376 1.105738 10.778594 9.287686 7.709247 10.446230 10.314933 9.088383 10.152375 8.115805 9.151914 9.825702 11.604614 12.389758 5.786635 8.706819 13.098421 12.373724 13.666455 6.419211 2.577239 1.799541 0.000000 3.913372 2.436640 9.662419 2.085709 7.540053 9.008340 7.558873 9.045449 6.686141 8.669522 7.657749 7.565997 10.723861 5.290312 7.473061 5.034451 11.779543 6.254994 2.536057 1.101389 9.691304 8.040169 6.628858 9.663512 9.670880 8.365783 9.249717 6.679784 7.862704 8.429319 10.416692 11.300455 4.638799 8.413508 12.236007 11.445104 12.618271 6.384749 3.017738 1.793208 1.792983 0.000000 C16H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18339999999984 AuxInfo=1/0/N:17,12,20,13,15,18,7,10,8,14,11,16,9,6,19,5,4,3,2,1/CRV:5.3,6.3,10.3,11.3,12.3,13.3,15.3,19.1/rA:42OO1NNCCCCC3CC3CCC3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;s5;s6;s5;s3s7;s8s9;s5;s3;s9;s11;s1s14;s13;s15s16;s1s2s4;s4;s6;s7;s7;s8;s8;s10;s10;s12;s12;s12;s13;s13;s14;s15;s17;s17;s17;s18;s4;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7910974 0.1529252 0.1397640 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 68382 LenC2= 11657 LenP2D= 37182. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.73D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 233 234 234 234 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -881.288071520037 -881.223223102696 0.064848417342 -881.529097717974 -0.305874615279 -881.493464067229 0.035633650746 -881.647386463955 -0.153922396727 -881.703407811226 -0.056021347270 -881.703950388435 -0.000542577210 -881.704320294753 -0.000369906318 -881.704329245181 -0.000008950427 -881.704118127507 0.000211117674 -881.704120523654 -0.000002396147 -881.704119937859 0.000000585795 -881.704121187173 -0.000001249314 -881.704121288682 -0.000000101509 -881.704121293095 -0.000000004414 -881.704121293180 -0.000000000085 -881.704121293236 -0.000000000056 -881.704121293244 -0.000000000007 -881.704121293 18 8.772977047591e+02 -5.167704371485e+03 1.851952265618e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 200578 IEndB= 200578 NGot= 402653184 MDV= 402529027 LenX= 402529027 LenY= 402469050 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652516 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 3.58D+02 8.70D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 1.16D+02 3.37D+00. 126 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 3.12D-01 5.06D-02. 126 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 1.35D-04 1.16D-03. 69 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 2.41D-08 1.55D-05. 7 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.08D-12 1.88D-07. 2 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 1.22D-15 2.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 582 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.293 -2.087 183.448 -7.561 -7.294 129.938 401.702 -0.422 356.307 -25.623 -25.177 213.646 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5048.100S 2017-11-22T17:05:03.000+01:00 -18.80823 -18.74796 -14.03543 -13.97489 -10.05088 -9.96398 -9.93506 -9.91576 -9.91218 -9.90766 -9.90614 -9.90076 -9.90036 -9.89893 -9.89846 -9.89434 -9.88535 -9.88414 -9.87975 -9.87577 -1.01057 -0.93630 -0.85638 -0.83778 -0.78113 -0.73123 -0.69916 -0.67480 -0.67000 -0.65536 -0.64234 -0.61505 -0.58101 -0.56777 -0.55587 -0.54223 -0.52377 -0.50003 -0.49280 -0.47311 -0.43635 -0.43608 -0.42699 -0.42086 -0.41860 -0.40132 -0.39451 -0.38246 -0.38150 -0.37568 -0.37053 -0.36478 -0.36123 -0.35717 -0.35333 -0.34759 -0.33612 -0.33182 -0.32160 -0.31566 -0.30752 -0.30165 -0.30055 -0.29346 -0.28686 -0.28108 -0.27158 -0.26871 -0.26630 -0.22816 -0.22624 -0.21452 -0.19166 -0.15179 -0.03478 -0.02721 0.00323 0.05063 0.07005 0.08078 0.08577 0.09525 0.10062 0.10283 0.10518 0.11020 0.11165 0.12283 0.12428 0.12858 0.13621 0.13884 0.14145 0.14464 0.15336 0.15493 0.16101 0.16366 0.16944 0.17306 0.17931 0.18244 0.18776 0.19211 0.19605 0.19741 0.20378 0.20884 0.21561 0.21720 0.22339 0.22455 0.23130 0.23718 0.24662 0.24790 0.25407 0.26861 0.27616 0.27923 0.28506 0.28958 0.29823 0.30386 0.30784 0.31435 0.32307 0.33140 0.33393 0.34151 0.34376 0.34675 0.35569 0.36268 0.36932 0.38249 0.38515 0.39408 0.40005 0.40277 0.40519 0.40930 0.41588 0.42089 0.43594 0.44224 0.44960 0.45505 0.45641 0.47176 0.47675 0.48196 0.48608 0.50019 0.51523 0.52440 0.53143 0.53958 0.55025 0.56643 0.58232 0.58364 0.59162 0.61195 0.61500 0.63692 0.64833 0.65937 0.68897 0.69762 0.70976 0.74277 0.74806 0.75238 0.78340 0.80070 0.82188 0.82850 0.83990 0.84618 0.85896 0.87748 0.90357 0.90852 0.92226 0.92727 0.94668 0.95382 0.96975 0.97974 1.00160 1.02020 1.02969 1.03773 1.04697 1.05599 1.06717 1.08178 1.08541 1.09464 1.10936 1.11583 1.12390 1.13319 1.14214 1.16234 1.17391 1.18084 1.19146 1.21944 1.24326 1.25003 1.26558 1.29937 1.31609 1.34796 1.38040 1.41142 1.44540 1.46141 1.54503 1.62842 1.70512 1.72673 22.32045 22.36719 22.51783 22.53828 22.54693 22.57362 22.59950 22.62495 22.63371 22.64999 22.68621 22.70368 22.72092 22.73284 22.76716 22.82351 31.46667 31.56425 41.52621 41.53381 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.336222 -0.280000 -0.074918 -0.376750 0.208596 -0.195401 -0.528973 -0.601936 0.339166 -0.458411 0.236090 -0.780561 -0.314931 -0.549354 -0.376922 0.357398 -0.687158 -0.429565 0.293839 -0.607621 0.213260 0.213636 0.240922 0.223286 0.255751 0.234856 0.220337 0.225291 0.224053 0.212246 0.178642 0.212235 0.313269 0.242262 0.227239 0.210746 0.203759 0.249145 0.330471 0.229977 0.230116 0.272137 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N C C C C C C C C C C C C C C C C -0.336222 -0.280000 -0.074918 -0.046280 0.208596 0.017858 -0.074416 -0.122899 0.339166 -0.003219 0.236090 -0.118972 0.075947 -0.236086 -0.134660 0.357398 -0.045413 -0.180420 0.293839 0.124609 0.00000 7.45409385e-01 1.93834906e-01 7.33948430e-02 2.69292721e+02 -2.08716347e+00 1.83448201e+02 -7.56077889e+00 -7.29409800e+00 1.29937778e+02 -2.5730 -0.0009 -0.0002 0.0004 4.0588 8.2177 17.2584 20.1330 38.1658 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1404 19.8964 38.1273 60.9507 85.6713 91.2476 98.8463 115.4483 147.3051 170.3204 193.6372 200.9624 225.9877 236.7008 250.8699 265.3684 300.2351 303.5764 318.3947 323.1428 343.7979 361.0877 416.8752 451.5003 497.1065 520.4523 553.5637 569.2976 581.1522 615.8314 623.0963 634.2794 674.6224 685.3578 713.7999 726.1059 753.0076 769.2764 798.3622 820.1941 841.4049 860.0452 873.5750 898.7669 918.5648 925.4561 936.9862 946.5642 964.4467 971.5619 1003.8357 1023.6756 1051.5649 1058.6248 1075.9479 1091.2819 1097.8622 1103.7352 1106.3960 1126.6188 1134.1091 1142.7835 1145.2675 1163.3534 1179.4524 1185.6210 1195.4320 1200.0519 1219.7748 1240.5940 1254.2225 1274.0166 1287.8686 1293.6757 1299.1590 1316.1102 1329.0372 1370.7332 1380.0200 1385.5153 1387.1497 1420.7767 1430.8096 1454.2469 1457.2026 1462.1373 1462.4721 1468.3737 1472.1021 1474.7145 1481.0500 1483.6687 1484.4093 1487.3081 1513.2223 1596.7310 1611.4521 1683.5762 2851.6858 2968.4493 2980.1871 2980.4953 2981.5450 2992.1404 2994.5223 3014.7886 3026.3547 3043.3618 3057.6401 3062.0868 3065.5771 3069.0395 3073.1797 3077.6618 3090.8305 3113.7055 3130.1392 3165.0899 3185.6756 3579.0130 5.2301 3.7372 3.9104 3.5928 2.6321 3.4945 1.1340 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